92e24a9ada
1) write the Hamiltonian in Bloch space for charge self-consistent calculations, and 2) spin-orbit coupling if bloch_basis = True: * if "seedname_u.dat" (and in case of disentanglement "seedname_u_dis.dat") present, write hopping in Bloch basis * "proj_mat" transforming from Bloch to orbital space * diagonal hoppings are directly read from "seedname.eig" * fermi weights and band_window of Wannier Hamiltonian are read from DFT output and "seedname.nnkp", written into new subgroup "dft_misc_input" * automatic calculation of "density_required" * implemented for Quantum Espresso (read from "seedname.nscf.out" if verbosity = 'high') and VASP (read from "OUTCAR"/"LOCPROJ") * spin-orbit coupling SO = 1 implemented * substitute k_mesh and bz_weights with kpts and kpt_weights, respectively (previous names kept for compatibility) * updated tests |
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| bin | ||
| c++ | ||
| deps | ||
| doc | ||
| fortran/dmftproj | ||
| packaging | ||
| python/triqs_dft_tools | ||
| share | ||
| test | ||
| .clang-format | ||
| .clang-tidy | ||
| .dockerignore | ||
| .gitignore | ||
| AUTHORS.txt | ||
| ChangeLog.md | ||
| CMakeLists.txt | ||
| COPYING.txt | ||
| Dockerfile | ||
| Jenkinsfile | ||
| LICENSE.txt | ||
| README.md | ||
| requirements.txt | ||
DFT_Tools - A TRIQS application for ab initio calculations
Copyright (C) 2011-2019: M. Aichhorn, L. Pourovskii, V. Vildosola and C. Martins Copyright (C) 2020: The Simons Foundation
- Documentation
You will find the documentation of this application under https://triqs.github.io/dft_tools/.
- Installation
The installation steps are described in https://triqs.github.io/dft_tools/2.1.x/install.html
- Version
You can find the version and release number of the application on the top of the CMakeLists.txt file in this directory.
- License
This application is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version (see http://www.gnu.org/licenses/).
It is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.